USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.122) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 120:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -171:sc= -0.658 (180deg=-0.965) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN :FLIP amide:sc= -1.4 F(o=-2.1,f=-1.4) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 40:sc= 0.555 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 172:sc= -1.42 USER MOD Single : A 52 THR OG1 : rot -76:sc= -3.83! USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 -0.028 -24.235 8.618 1.00 0.00 N ATOM 35 CA ILE A 3 -1.181 -23.419 8.250 1.00 0.00 C ATOM 36 C ILE A 3 -1.472 -23.544 6.754 1.00 0.00 C ATOM 37 O ILE A 3 -0.577 -23.827 5.957 1.00 0.00 O ATOM 38 CB ILE A 3 -0.912 -21.950 8.626 1.00 0.00 C ATOM 39 CG1 ILE A 3 -1.849 -21.538 9.766 1.00 0.00 C ATOM 40 CG2 ILE A 3 -1.152 -21.031 7.423 1.00 0.00 C ATOM 41 CD1 ILE A 3 -1.542 -20.098 10.181 1.00 0.00 C ATOM 0 HA ILE A 3 -2.056 -23.773 8.795 1.00 0.00 H new ATOM 0 HB ILE A 3 0.127 -21.856 8.940 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.888 -21.622 9.446 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.722 -22.208 10.616 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.956 -19.998 7.710 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.484 -21.314 6.610 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.186 -21.126 7.093 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.208 -19.803 10.992 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.508 -20.029 10.518 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.692 -19.434 9.329 1.00 0.00 H new ATOM 53 N LYS A 4 -2.731 -23.326 6.384 1.00 0.00 N ATOM 54 CA LYS A 4 -3.135 -23.409 4.984 1.00 0.00 C ATOM 55 C LYS A 4 -3.426 -22.018 4.432 1.00 0.00 C ATOM 56 O LYS A 4 -4.443 -21.407 4.762 1.00 0.00 O ATOM 57 CB LYS A 4 -4.383 -24.287 4.851 1.00 0.00 C ATOM 58 CG LYS A 4 -4.190 -25.576 5.652 1.00 0.00 C ATOM 59 CD LYS A 4 -2.956 -26.319 5.136 1.00 0.00 C ATOM 60 CE LYS A 4 -2.927 -27.730 5.726 1.00 0.00 C ATOM 61 NZ LYS A 4 -3.909 -28.589 5.007 1.00 0.00 N ATOM 0 H LYS A 4 -3.485 -23.092 7.030 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.319 -23.852 4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.259 -23.749 5.214 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.565 -24.522 3.802 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.072 -25.344 6.711 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.073 -26.209 5.561 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.977 -26.369 4.047 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.051 -25.779 5.413 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.926 -28.152 5.638 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.167 -27.696 6.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.719 -29.589 5.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.873 -28.346 5.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.822 -28.432 3.982 1.00 0.00 H new ATOM 75 N LYS A 5 -2.526 -21.521 3.591 1.00 0.00 N ATOM 76 CA LYS A 5 -2.693 -20.198 3.000 1.00 0.00 C ATOM 77 C LYS A 5 -2.826 -20.307 1.485 1.00 0.00 C ATOM 78 O LYS A 5 -1.843 -20.531 0.780 1.00 0.00 O ATOM 79 CB LYS A 5 -1.490 -19.321 3.352 1.00 0.00 C ATOM 80 CG LYS A 5 -1.740 -17.886 2.883 1.00 0.00 C ATOM 81 CD LYS A 5 -2.411 -17.087 4.004 1.00 0.00 C ATOM 82 CE LYS A 5 -2.350 -15.593 3.676 1.00 0.00 C ATOM 83 NZ LYS A 5 -2.530 -14.799 4.926 1.00 0.00 N ATOM 0 H LYS A 5 -1.678 -22.010 3.304 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.601 -19.746 3.400 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.319 -19.337 4.428 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.590 -19.716 2.881 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.798 -17.416 2.602 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.373 -17.888 1.996 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.448 -17.403 4.119 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.911 -17.282 4.953 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.393 -15.351 3.214 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.126 -15.337 2.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.488 -13.784 4.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.453 -15.022 5.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.774 -15.036 5.600 1.00 0.00 H new ATOM 97 N ASP A 6 -4.050 -20.156 0.993 1.00 0.00 N ATOM 98 CA ASP A 6 -4.305 -20.248 -0.440 1.00 0.00 C ATOM 99 C ASP A 6 -5.048 -19.015 -0.943 1.00 0.00 C ATOM 100 O ASP A 6 -5.984 -18.539 -0.301 1.00 0.00 O ATOM 101 CB ASP A 6 -5.141 -21.496 -0.729 1.00 0.00 C ATOM 102 CG ASP A 6 -6.415 -21.471 0.108 1.00 0.00 C ATOM 103 OD1 ASP A 6 -7.483 -21.578 -0.472 1.00 0.00 O ATOM 104 OD2 ASP A 6 -6.304 -21.340 1.316 1.00 0.00 O ATOM 0 H ASP A 6 -4.877 -19.970 1.561 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.347 -20.310 -0.957 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.392 -21.539 -1.789 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.564 -22.392 -0.502 1.00 0.00 H new ATOM 109 N THR A 7 -4.633 -18.507 -2.101 1.00 0.00 N ATOM 110 CA THR A 7 -5.280 -17.334 -2.679 1.00 0.00 C ATOM 111 C THR A 7 -5.942 -17.693 -4.011 1.00 0.00 C ATOM 112 O THR A 7 -5.663 -18.748 -4.581 1.00 0.00 O ATOM 113 CB THR A 7 -4.258 -16.218 -2.907 1.00 0.00 C ATOM 114 OG1 THR A 7 -4.091 -16.012 -4.302 1.00 0.00 O ATOM 115 CG2 THR A 7 -2.916 -16.606 -2.284 1.00 0.00 C ATOM 0 H THR A 7 -3.861 -18.884 -2.651 1.00 0.00 H new ATOM 0 HA THR A 7 -6.041 -16.987 -1.980 1.00 0.00 H new ATOM 0 HB THR A 7 -4.616 -15.300 -2.440 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.335 -15.090 -4.528 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.193 -15.807 -2.450 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.044 -16.763 -1.213 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.553 -17.525 -2.744 1.00 0.00 H new ATOM 123 N PRO A 8 -6.802 -16.843 -4.518 1.00 0.00 N ATOM 124 CA PRO A 8 -7.504 -17.073 -5.805 1.00 0.00 C ATOM 125 C PRO A 8 -6.824 -16.353 -6.969 1.00 0.00 C ATOM 126 O PRO A 8 -6.703 -15.127 -6.963 1.00 0.00 O ATOM 127 CB PRO A 8 -8.866 -16.453 -5.523 1.00 0.00 C ATOM 128 CG PRO A 8 -8.569 -15.274 -4.642 1.00 0.00 C ATOM 129 CD PRO A 8 -7.233 -15.562 -3.934 1.00 0.00 C ATOM 0 HA PRO A 8 -7.528 -18.122 -6.100 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.360 -16.145 -6.445 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.529 -17.162 -5.027 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.503 -14.360 -5.232 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.367 -15.127 -3.914 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.504 -14.772 -4.117 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.359 -15.636 -2.854 1.00 0.00 H new ATOM 137 N TYR A 9 -6.387 -17.115 -7.966 1.00 0.00 N ATOM 138 CA TYR A 9 -5.729 -16.528 -9.128 1.00 0.00 C ATOM 139 C TYR A 9 -6.741 -16.298 -10.246 1.00 0.00 C ATOM 140 O TYR A 9 -6.615 -15.358 -11.030 1.00 0.00 O ATOM 141 CB TYR A 9 -4.613 -17.450 -9.626 1.00 0.00 C ATOM 142 CG TYR A 9 -3.907 -16.803 -10.794 1.00 0.00 C ATOM 143 CD1 TYR A 9 -3.881 -17.443 -12.039 1.00 0.00 C ATOM 144 CD2 TYR A 9 -3.280 -15.562 -10.631 1.00 0.00 C ATOM 145 CE1 TYR A 9 -3.225 -16.842 -13.120 1.00 0.00 C ATOM 146 CE2 TYR A 9 -2.625 -14.962 -11.712 1.00 0.00 C ATOM 147 CZ TYR A 9 -2.598 -15.602 -12.957 1.00 0.00 C ATOM 148 OH TYR A 9 -1.951 -15.010 -14.023 1.00 0.00 O ATOM 0 H TYR A 9 -6.475 -18.131 -7.994 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.297 -15.571 -8.835 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.903 -17.646 -8.822 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.029 -18.412 -9.926 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.367 -18.399 -12.165 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.302 -15.068 -9.671 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.203 -17.336 -14.080 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.140 -14.005 -11.586 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.571 -14.153 -13.739 1.00 0.00 H new ATOM 303 N LYS A 17 1.279 -19.062 -13.732 1.00 0.00 N ATOM 304 CA LYS A 17 1.254 -19.859 -12.512 1.00 0.00 C ATOM 305 C LYS A 17 2.090 -19.189 -11.427 1.00 0.00 C ATOM 306 O LYS A 17 1.917 -19.462 -10.239 1.00 0.00 O ATOM 307 CB LYS A 17 1.795 -21.261 -12.794 1.00 0.00 C ATOM 308 CG LYS A 17 1.540 -21.620 -14.261 1.00 0.00 C ATOM 309 CD LYS A 17 2.644 -21.018 -15.134 1.00 0.00 C ATOM 310 CE LYS A 17 3.635 -22.112 -15.533 1.00 0.00 C ATOM 311 NZ LYS A 17 4.058 -22.866 -14.320 1.00 0.00 N ATOM 0 HA LYS A 17 0.224 -19.937 -12.165 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.863 -21.301 -12.579 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.311 -21.987 -12.141 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.516 -22.703 -14.382 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.567 -21.242 -14.575 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.210 -20.564 -16.025 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.160 -20.226 -14.591 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.175 -22.789 -16.253 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.504 -21.670 -16.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.841 -23.505 -14.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.372 -22.198 -13.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.257 -23.422 -13.960 1.00 0.00 H new ATOM 325 N SER A 18 2.985 -18.300 -11.843 1.00 0.00 N ATOM 326 CA SER A 18 3.830 -17.585 -10.897 1.00 0.00 C ATOM 327 C SER A 18 3.028 -16.475 -10.230 1.00 0.00 C ATOM 328 O SER A 18 2.868 -16.455 -9.010 1.00 0.00 O ATOM 329 CB SER A 18 5.035 -16.980 -11.620 1.00 0.00 C ATOM 330 OG SER A 18 5.545 -17.925 -12.551 1.00 0.00 O ATOM 0 H SER A 18 3.143 -18.059 -12.822 1.00 0.00 H new ATOM 0 HA SER A 18 4.183 -18.285 -10.140 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.743 -16.065 -12.136 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.807 -16.708 -10.900 1.00 0.00 H new ATOM 0 HG SER A 18 6.316 -17.541 -13.018 1.00 0.00 H new ATOM 336 N GLU A 19 2.515 -15.561 -11.046 1.00 0.00 N ATOM 337 CA GLU A 19 1.715 -14.454 -10.536 1.00 0.00 C ATOM 338 C GLU A 19 0.677 -14.972 -9.552 1.00 0.00 C ATOM 339 O GLU A 19 0.081 -14.210 -8.792 1.00 0.00 O ATOM 340 CB GLU A 19 1.006 -13.755 -11.693 1.00 0.00 C ATOM 341 CG GLU A 19 0.373 -12.453 -11.199 1.00 0.00 C ATOM 342 CD GLU A 19 1.465 -11.464 -10.805 1.00 0.00 C ATOM 343 OE1 GLU A 19 1.926 -11.538 -9.677 1.00 0.00 O ATOM 344 OE2 GLU A 19 1.824 -10.648 -11.637 1.00 0.00 O ATOM 0 H GLU A 19 2.638 -15.564 -12.059 1.00 0.00 H new ATOM 0 HA GLU A 19 2.373 -13.748 -10.029 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.716 -13.545 -12.493 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.239 -14.408 -12.110 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.254 -12.024 -11.980 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.274 -12.654 -10.345 1.00 0.00 H new ATOM 351 N CYS A 20 0.471 -16.279 -9.582 1.00 0.00 N ATOM 352 CA CYS A 20 -0.491 -16.922 -8.703 1.00 0.00 C ATOM 353 C CYS A 20 0.118 -17.116 -7.326 1.00 0.00 C ATOM 354 O CYS A 20 -0.526 -16.867 -6.306 1.00 0.00 O ATOM 355 CB CYS A 20 -0.893 -18.266 -9.310 1.00 0.00 C ATOM 356 SG CYS A 20 -1.181 -19.473 -8.000 1.00 0.00 S ATOM 0 H CYS A 20 0.960 -16.918 -10.209 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.377 -16.297 -8.598 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.794 -18.148 -9.911 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.109 -18.622 -9.978 1.00 0.00 H new ATOM 361 N LEU A 21 1.371 -17.533 -7.307 1.00 0.00 N ATOM 362 CA LEU A 21 2.072 -17.727 -6.051 1.00 0.00 C ATOM 363 C LEU A 21 2.405 -16.369 -5.445 1.00 0.00 C ATOM 364 O LEU A 21 2.351 -16.187 -4.230 1.00 0.00 O ATOM 365 CB LEU A 21 3.354 -18.520 -6.289 1.00 0.00 C ATOM 366 CG LEU A 21 4.099 -18.684 -4.967 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.282 -19.583 -4.042 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.465 -19.320 -5.228 1.00 0.00 C ATOM 0 H LEU A 21 1.921 -17.742 -8.140 1.00 0.00 H new ATOM 0 HA LEU A 21 1.437 -18.285 -5.363 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.118 -19.497 -6.710 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.985 -18.005 -7.013 1.00 0.00 H new ATOM 0 HG LEU A 21 4.240 -17.710 -4.499 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.808 -19.705 -3.095 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.308 -19.129 -3.860 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.146 -20.558 -4.509 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.998 -19.438 -4.284 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.329 -20.297 -5.692 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.043 -18.680 -5.894 1.00 0.00 H new ATOM 380 N LYS A 22 2.731 -15.411 -6.311 1.00 0.00 N ATOM 381 CA LYS A 22 3.054 -14.064 -5.859 1.00 0.00 C ATOM 382 C LYS A 22 1.950 -13.547 -4.947 1.00 0.00 C ATOM 383 O LYS A 22 2.221 -12.929 -3.919 1.00 0.00 O ATOM 384 CB LYS A 22 3.207 -13.129 -7.062 1.00 0.00 C ATOM 385 CG LYS A 22 3.982 -11.878 -6.647 1.00 0.00 C ATOM 386 CD LYS A 22 3.763 -10.778 -7.686 1.00 0.00 C ATOM 387 CE LYS A 22 4.731 -9.625 -7.419 1.00 0.00 C ATOM 388 NZ LYS A 22 4.695 -8.669 -8.563 1.00 0.00 N ATOM 0 H LYS A 22 2.778 -15.543 -7.321 1.00 0.00 H new ATOM 0 HA LYS A 22 3.994 -14.093 -5.308 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.730 -13.642 -7.869 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.225 -12.850 -7.445 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.649 -11.539 -5.666 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.044 -12.106 -6.561 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.920 -11.174 -8.689 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.734 -10.421 -7.642 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.458 -9.114 -6.496 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.742 -10.009 -7.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.354 -7.885 -8.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.975 -9.161 -9.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.731 -8.294 -8.671 1.00 0.00 H new ATOM 402 N ALA A 23 0.702 -13.816 -5.327 1.00 0.00 N ATOM 403 CA ALA A 23 -0.433 -13.382 -4.525 1.00 0.00 C ATOM 404 C ALA A 23 -0.250 -13.857 -3.090 1.00 0.00 C ATOM 405 O ALA A 23 -0.404 -13.086 -2.143 1.00 0.00 O ATOM 406 CB ALA A 23 -1.734 -13.950 -5.098 1.00 0.00 C ATOM 0 H ALA A 23 0.456 -14.326 -6.175 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.488 -12.294 -4.544 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.575 -13.618 -4.489 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.865 -13.598 -6.121 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.689 -15.039 -5.092 1.00 0.00 H new ATOM 412 N CYS A 24 0.097 -15.130 -2.942 1.00 0.00 N ATOM 413 CA CYS A 24 0.320 -15.700 -1.619 1.00 0.00 C ATOM 414 C CYS A 24 1.354 -14.872 -0.860 1.00 0.00 C ATOM 415 O CYS A 24 1.228 -14.655 0.344 1.00 0.00 O ATOM 416 CB CYS A 24 0.811 -17.145 -1.747 1.00 0.00 C ATOM 417 SG CYS A 24 -0.481 -18.281 -1.182 1.00 0.00 S ATOM 0 H CYS A 24 0.229 -15.782 -3.715 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.621 -15.689 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.070 -17.361 -2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.716 -17.285 -1.156 1.00 0.00 H new ATOM 422 N ALA A 25 2.378 -14.415 -1.573 1.00 0.00 N ATOM 423 CA ALA A 25 3.430 -13.614 -0.956 1.00 0.00 C ATOM 424 C ALA A 25 2.942 -12.196 -0.675 1.00 0.00 C ATOM 425 O ALA A 25 3.138 -11.670 0.420 1.00 0.00 O ATOM 426 CB ALA A 25 4.656 -13.565 -1.872 1.00 0.00 C ATOM 0 H ALA A 25 2.502 -14.584 -2.571 1.00 0.00 H new ATOM 0 HA ALA A 25 3.702 -14.081 -0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.436 -12.965 -1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.027 -14.576 -2.038 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.379 -13.118 -2.827 1.00 0.00 H new ATOM 432 N THR A 26 2.307 -11.581 -1.667 1.00 0.00 N ATOM 433 CA THR A 26 1.800 -10.221 -1.508 1.00 0.00 C ATOM 434 C THR A 26 0.537 -10.217 -0.655 1.00 0.00 C ATOM 435 O THR A 26 0.103 -9.170 -0.174 1.00 0.00 O ATOM 436 CB THR A 26 1.498 -9.611 -2.880 1.00 0.00 C ATOM 437 OG1 THR A 26 2.602 -9.834 -3.747 1.00 0.00 O ATOM 438 CG2 THR A 26 1.258 -8.107 -2.732 1.00 0.00 C ATOM 0 H THR A 26 2.132 -11.997 -2.582 1.00 0.00 H new ATOM 0 HA THR A 26 2.563 -9.625 -1.008 1.00 0.00 H new ATOM 0 HB THR A 26 0.606 -10.078 -3.298 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.411 -9.446 -4.626 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.043 -7.675 -3.709 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.412 -7.937 -2.066 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.148 -7.636 -2.315 1.00 0.00 H new ATOM 543 N ARG A 35 4.133 -15.934 7.037 1.00 0.00 N ATOM 544 CA ARG A 35 2.802 -16.343 6.613 1.00 0.00 C ATOM 545 C ARG A 35 2.893 -17.225 5.379 1.00 0.00 C ATOM 546 O ARG A 35 1.906 -17.826 4.957 1.00 0.00 O ATOM 547 CB ARG A 35 1.925 -15.123 6.322 1.00 0.00 C ATOM 548 CG ARG A 35 2.039 -14.120 7.474 1.00 0.00 C ATOM 549 CD ARG A 35 1.499 -12.761 7.025 1.00 0.00 C ATOM 550 NE ARG A 35 1.649 -11.782 8.095 1.00 0.00 N ATOM 551 CZ ARG A 35 0.718 -11.640 9.033 1.00 0.00 C ATOM 552 NH1 ARG A 35 0.877 -10.758 9.981 1.00 0.00 N ATOM 553 NH2 ARG A 35 -0.353 -12.385 9.007 1.00 0.00 N ATOM 0 HA ARG A 35 2.345 -16.910 7.423 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.234 -14.655 5.387 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.887 -15.431 6.196 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.479 -14.478 8.338 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.079 -14.025 7.785 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.033 -12.425 6.137 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.448 -12.852 6.750 1.00 0.00 H new ATOM 0 HE ARG A 35 2.483 -11.196 8.124 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.716 -10.178 10.002 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.163 -10.649 10.701 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.476 -13.076 8.267 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.068 -12.276 9.727 1.00 0.00 H new ATOM 567 N ILE A 36 4.089 -17.310 4.810 1.00 0.00 N ATOM 568 CA ILE A 36 4.299 -18.137 3.633 1.00 0.00 C ATOM 569 C ILE A 36 5.618 -18.896 3.735 1.00 0.00 C ATOM 570 O ILE A 36 5.634 -20.101 3.980 1.00 0.00 O ATOM 571 CB ILE A 36 4.302 -17.281 2.364 1.00 0.00 C ATOM 572 CG1 ILE A 36 3.377 -16.067 2.538 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.820 -18.127 1.186 1.00 0.00 C ATOM 574 CD1 ILE A 36 1.930 -16.529 2.733 1.00 0.00 C ATOM 0 H ILE A 36 4.920 -16.821 5.142 1.00 0.00 H new ATOM 0 HA ILE A 36 3.479 -18.853 3.579 1.00 0.00 H new ATOM 0 HB ILE A 36 5.315 -16.926 2.175 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.697 -15.477 3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.445 -15.420 1.663 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.820 -17.522 0.279 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.486 -18.979 1.054 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.809 -18.484 1.384 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.284 -15.660 2.855 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.610 -17.100 1.861 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.865 -17.157 3.622 1.00 0.00 H new ATOM 586 N GLN A 37 6.724 -18.191 3.538 1.00 0.00 N ATOM 587 CA GLN A 37 8.035 -18.822 3.599 1.00 0.00 C ATOM 588 C GLN A 37 8.191 -19.815 2.451 1.00 0.00 C ATOM 589 O GLN A 37 9.278 -19.971 1.895 1.00 0.00 O ATOM 590 CB GLN A 37 8.210 -19.548 4.932 1.00 0.00 C ATOM 591 CG GLN A 37 7.812 -18.619 6.082 1.00 0.00 C ATOM 592 CD GLN A 37 8.954 -18.515 7.088 1.00 0.00 C ATOM 593 OE1 GLN A 37 10.188 -18.547 6.666 1.00 0.00 O flip ATOM 594 NE2 GLN A 37 8.715 -18.403 8.291 1.00 0.00 N flip ATOM 0 H GLN A 37 6.740 -17.191 3.336 1.00 0.00 H new ATOM 0 HA GLN A 37 8.798 -18.049 3.512 1.00 0.00 H new ATOM 0 HB2 GLN A 37 7.596 -20.448 4.950 1.00 0.00 H new ATOM 0 HB3 GLN A 37 9.246 -19.866 5.051 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.567 -17.630 5.694 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.917 -18.999 6.574 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.749 -18.378 8.619 1.00 0.00 H new ATOM 0 HE22 GLN A 37 9.483 -18.335 8.959 1.00 0.00 H new ATOM 603 N GLU A 38 7.094 -20.479 2.099 1.00 0.00 N ATOM 604 CA GLU A 38 7.112 -21.448 1.014 1.00 0.00 C ATOM 605 C GLU A 38 5.695 -21.774 0.582 1.00 0.00 C ATOM 606 O GLU A 38 4.799 -21.923 1.413 1.00 0.00 O ATOM 607 CB GLU A 38 7.811 -22.732 1.458 1.00 0.00 C ATOM 608 CG GLU A 38 7.081 -23.319 2.667 1.00 0.00 C ATOM 609 CD GLU A 38 7.756 -24.613 3.105 1.00 0.00 C ATOM 610 OE1 GLU A 38 7.186 -25.666 2.867 1.00 0.00 O ATOM 611 OE2 GLU A 38 8.833 -24.535 3.674 1.00 0.00 O ATOM 0 H GLU A 38 6.186 -20.363 2.549 1.00 0.00 H new ATOM 0 HA GLU A 38 7.657 -21.014 0.176 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.822 -23.454 0.641 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.850 -22.523 1.713 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.084 -22.602 3.488 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.038 -23.510 2.415 1.00 0.00 H new ATOM 618 N GLY A 39 5.495 -21.886 -0.720 1.00 0.00 N ATOM 619 CA GLY A 39 4.175 -22.196 -1.243 1.00 0.00 C ATOM 620 C GLY A 39 4.250 -22.718 -2.670 1.00 0.00 C ATOM 621 O GLY A 39 5.267 -22.568 -3.347 1.00 0.00 O ATOM 0 H GLY A 39 6.220 -21.769 -1.428 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.696 -22.940 -0.607 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.552 -21.302 -1.213 1.00 0.00 H new ATOM 625 N LYS A 40 3.162 -23.329 -3.118 1.00 0.00 N ATOM 626 CA LYS A 40 3.101 -23.874 -4.465 1.00 0.00 C ATOM 627 C LYS A 40 2.099 -23.085 -5.304 1.00 0.00 C ATOM 628 O LYS A 40 1.179 -22.475 -4.760 1.00 0.00 O ATOM 629 CB LYS A 40 2.662 -25.338 -4.409 1.00 0.00 C ATOM 630 CG LYS A 40 3.892 -26.239 -4.313 1.00 0.00 C ATOM 631 CD LYS A 40 3.464 -27.702 -4.441 1.00 0.00 C ATOM 632 CE LYS A 40 2.987 -27.974 -5.868 1.00 0.00 C ATOM 633 NZ LYS A 40 3.263 -29.395 -6.224 1.00 0.00 N ATOM 0 H LYS A 40 2.312 -23.459 -2.569 1.00 0.00 H new ATOM 0 HA LYS A 40 4.090 -23.802 -4.918 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.012 -25.500 -3.549 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.084 -25.589 -5.298 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.603 -25.987 -5.100 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.400 -26.079 -3.362 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.299 -28.358 -4.194 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.666 -27.921 -3.732 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.920 -27.768 -5.951 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.495 -27.308 -6.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.938 -29.579 -7.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.285 -29.577 -6.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.758 -30.022 -5.565 1.00 0.00 H new ATOM 647 N PRO A 41 2.235 -23.092 -6.607 1.00 0.00 N ATOM 648 CA PRO A 41 1.302 -22.381 -7.508 1.00 0.00 C ATOM 649 C PRO A 41 0.220 -23.309 -8.040 1.00 0.00 C ATOM 650 O PRO A 41 0.344 -24.532 -7.972 1.00 0.00 O ATOM 651 CB PRO A 41 2.223 -21.962 -8.639 1.00 0.00 C ATOM 652 CG PRO A 41 3.149 -23.124 -8.789 1.00 0.00 C ATOM 653 CD PRO A 41 3.298 -23.752 -7.390 1.00 0.00 C ATOM 0 HA PRO A 41 0.773 -21.563 -7.020 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.668 -21.771 -9.558 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.764 -21.047 -8.397 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.749 -23.849 -9.498 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.116 -22.801 -9.174 1.00 0.00 H new ATOM 0 HD2 PRO A 41 3.164 -24.833 -7.418 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.285 -23.564 -6.967 1.00 0.00 H new ATOM 661 N GLY A 42 -0.835 -22.718 -8.570 1.00 0.00 N ATOM 662 CA GLY A 42 -1.938 -23.494 -9.116 1.00 0.00 C ATOM 663 C GLY A 42 -2.749 -22.661 -10.097 1.00 0.00 C ATOM 664 O GLY A 42 -2.726 -21.432 -10.050 1.00 0.00 O ATOM 0 H GLY A 42 -0.953 -21.707 -8.635 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.552 -24.381 -9.618 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.581 -23.840 -8.307 1.00 0.00 H new ATOM 668 N PHE A 43 -3.466 -23.335 -10.985 1.00 0.00 N ATOM 669 CA PHE A 43 -4.281 -22.642 -11.970 1.00 0.00 C ATOM 670 C PHE A 43 -5.531 -22.074 -11.311 1.00 0.00 C ATOM 671 O PHE A 43 -6.155 -22.729 -10.476 1.00 0.00 O ATOM 672 CB PHE A 43 -4.681 -23.602 -13.091 1.00 0.00 C ATOM 673 CG PHE A 43 -3.624 -24.668 -13.244 1.00 0.00 C ATOM 674 CD1 PHE A 43 -2.590 -24.502 -14.173 1.00 0.00 C ATOM 675 CD2 PHE A 43 -3.677 -25.824 -12.456 1.00 0.00 C ATOM 676 CE1 PHE A 43 -1.609 -25.492 -14.314 1.00 0.00 C ATOM 677 CE2 PHE A 43 -2.696 -26.814 -12.596 1.00 0.00 C ATOM 678 CZ PHE A 43 -1.662 -26.647 -13.526 1.00 0.00 C ATOM 0 H PHE A 43 -3.500 -24.353 -11.043 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.697 -21.824 -12.392 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.644 -24.060 -12.865 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.799 -23.056 -14.027 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -2.549 -23.610 -14.781 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -4.475 -25.953 -11.740 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.812 -25.364 -15.031 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.737 -27.705 -11.987 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.905 -27.410 -13.635 1.00 0.00 H new ATOM 688 N PHE A 44 -5.888 -20.853 -11.688 1.00 0.00 N ATOM 689 CA PHE A 44 -7.068 -20.205 -11.129 1.00 0.00 C ATOM 690 C PHE A 44 -7.083 -20.320 -9.608 1.00 0.00 C ATOM 691 O PHE A 44 -8.105 -20.069 -8.970 1.00 0.00 O ATOM 692 CB PHE A 44 -8.335 -20.841 -11.705 1.00 0.00 C ATOM 693 CG PHE A 44 -8.407 -22.296 -11.304 1.00 0.00 C ATOM 694 CD1 PHE A 44 -7.945 -23.288 -12.177 1.00 0.00 C ATOM 695 CD2 PHE A 44 -8.939 -22.653 -10.059 1.00 0.00 C ATOM 696 CE1 PHE A 44 -8.017 -24.637 -11.807 1.00 0.00 C ATOM 697 CE2 PHE A 44 -9.010 -24.002 -9.688 1.00 0.00 C ATOM 698 CZ PHE A 44 -8.549 -24.994 -10.563 1.00 0.00 C ATOM 0 H PHE A 44 -5.381 -20.294 -12.374 1.00 0.00 H new ATOM 0 HA PHE A 44 -7.036 -19.149 -11.397 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -9.216 -20.311 -11.343 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.335 -20.754 -12.791 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.533 -23.013 -13.137 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -9.295 -21.888 -9.385 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -7.662 -25.402 -12.482 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -9.420 -24.277 -8.728 1.00 0.00 H new ATOM 0 HZ PHE A 44 -8.604 -26.034 -10.278 1.00 0.00 H new ATOM 708 N LYS A 45 -5.947 -20.698 -9.030 1.00 0.00 N ATOM 709 CA LYS A 45 -5.854 -20.840 -7.582 1.00 0.00 C ATOM 710 C LYS A 45 -4.396 -20.866 -7.130 1.00 0.00 C ATOM 711 O LYS A 45 -3.484 -20.967 -7.950 1.00 0.00 O ATOM 712 CB LYS A 45 -6.551 -22.126 -7.139 1.00 0.00 C ATOM 713 CG LYS A 45 -5.572 -23.298 -7.227 1.00 0.00 C ATOM 714 CD LYS A 45 -6.333 -24.613 -7.050 1.00 0.00 C ATOM 715 CE LYS A 45 -6.925 -24.677 -5.640 1.00 0.00 C ATOM 716 NZ LYS A 45 -7.180 -26.100 -5.273 1.00 0.00 N ATOM 0 H LYS A 45 -5.087 -20.909 -9.536 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.345 -19.982 -7.123 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.916 -22.020 -6.117 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.419 -22.317 -7.770 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.062 -23.288 -8.190 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.805 -23.203 -6.459 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.127 -24.688 -7.793 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.663 -25.457 -7.213 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.239 -24.223 -4.925 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.853 -24.107 -5.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.582 -26.145 -4.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.850 -26.518 -5.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.286 -26.631 -5.298 1.00 0.00 H new ATOM 730 N CYS A 46 -4.192 -20.774 -5.819 1.00 0.00 N ATOM 731 CA CYS A 46 -2.846 -20.785 -5.250 1.00 0.00 C ATOM 732 C CYS A 46 -2.882 -21.339 -3.831 1.00 0.00 C ATOM 733 O CYS A 46 -3.724 -20.937 -3.032 1.00 0.00 O ATOM 734 CB CYS A 46 -2.289 -19.362 -5.213 1.00 0.00 C ATOM 735 SG CYS A 46 -2.548 -18.580 -6.819 1.00 0.00 S ATOM 0 H CYS A 46 -4.940 -20.691 -5.131 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.210 -21.416 -5.871 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.783 -18.786 -4.431 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.226 -19.381 -4.972 1.00 0.00 H new ATOM 740 N THR A 47 -1.973 -22.256 -3.516 1.00 0.00 N ATOM 741 CA THR A 47 -1.942 -22.836 -2.178 1.00 0.00 C ATOM 742 C THR A 47 -0.541 -22.781 -1.586 1.00 0.00 C ATOM 743 O THR A 47 0.346 -23.534 -1.990 1.00 0.00 O ATOM 744 CB THR A 47 -2.416 -24.286 -2.216 1.00 0.00 C ATOM 745 OG1 THR A 47 -1.667 -25.004 -3.186 1.00 0.00 O ATOM 746 CG2 THR A 47 -3.901 -24.328 -2.578 1.00 0.00 C ATOM 0 H THR A 47 -1.261 -22.608 -4.155 1.00 0.00 H new ATOM 0 HA THR A 47 -2.611 -22.249 -1.549 1.00 0.00 H new ATOM 0 HB THR A 47 -2.270 -24.743 -1.237 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.730 -24.719 -3.152 1.00 0.00 H new ATOM 0 HG21 THR A 47 -4.240 -25.364 -2.605 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.473 -23.779 -1.831 1.00 0.00 H new ATOM 0 HG23 THR A 47 -4.050 -23.872 -3.557 1.00 0.00 H new ATOM 754 N CYS A 48 -0.353 -21.897 -0.614 1.00 0.00 N ATOM 755 CA CYS A 48 0.941 -21.763 0.039 1.00 0.00 C ATOM 756 C CYS A 48 0.817 -22.091 1.526 1.00 0.00 C ATOM 757 O CYS A 48 -0.288 -22.132 2.067 1.00 0.00 O ATOM 758 CB CYS A 48 1.485 -20.344 -0.144 1.00 0.00 C ATOM 759 SG CYS A 48 0.285 -19.140 0.481 1.00 0.00 S ATOM 0 H CYS A 48 -1.075 -21.267 -0.263 1.00 0.00 H new ATOM 0 HA CYS A 48 1.637 -22.465 -0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.431 -20.237 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.687 -20.156 -1.198 1.00 0.00 H new ATOM 764 N TYR A 49 1.951 -22.329 2.179 1.00 0.00 N ATOM 765 CA TYR A 49 1.939 -22.657 3.601 1.00 0.00 C ATOM 766 C TYR A 49 2.776 -21.654 4.381 1.00 0.00 C ATOM 767 O TYR A 49 3.675 -21.028 3.826 1.00 0.00 O ATOM 768 CB TYR A 49 2.500 -24.063 3.819 1.00 0.00 C ATOM 769 CG TYR A 49 1.741 -25.052 2.969 1.00 0.00 C ATOM 770 CD1 TYR A 49 1.982 -25.121 1.591 1.00 0.00 C ATOM 771 CD2 TYR A 49 0.798 -25.902 3.558 1.00 0.00 C ATOM 772 CE1 TYR A 49 1.280 -26.041 0.803 1.00 0.00 C ATOM 773 CE2 TYR A 49 0.095 -26.821 2.770 1.00 0.00 C ATOM 774 CZ TYR A 49 0.337 -26.890 1.392 1.00 0.00 C ATOM 775 OH TYR A 49 -0.355 -27.799 0.616 1.00 0.00 O ATOM 0 H TYR A 49 2.878 -22.302 1.754 1.00 0.00 H new ATOM 0 HA TYR A 49 0.909 -22.618 3.956 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.559 -24.086 3.562 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.421 -24.337 4.871 1.00 0.00 H new ATOM 0 HD1 TYR A 49 2.709 -24.465 1.136 1.00 0.00 H new ATOM 0 HD2 TYR A 49 0.613 -25.849 4.621 1.00 0.00 H new ATOM 0 HE1 TYR A 49 1.466 -26.095 -0.259 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -0.633 -27.476 3.224 1.00 0.00 H new ATOM 0 HH TYR A 49 -0.970 -28.311 1.182 1.00 0.00 H new ATOM 785 N PHE A 50 2.484 -21.508 5.670 1.00 0.00 N ATOM 786 CA PHE A 50 3.233 -20.576 6.505 1.00 0.00 C ATOM 787 C PHE A 50 4.208 -21.334 7.399 1.00 0.00 C ATOM 788 O PHE A 50 3.822 -21.873 8.436 1.00 0.00 O ATOM 789 CB PHE A 50 2.276 -19.749 7.370 1.00 0.00 C ATOM 790 CG PHE A 50 3.042 -19.024 8.458 1.00 0.00 C ATOM 791 CD1 PHE A 50 4.328 -18.519 8.215 1.00 0.00 C ATOM 792 CD2 PHE A 50 2.455 -18.856 9.717 1.00 0.00 C ATOM 793 CE1 PHE A 50 5.021 -17.849 9.231 1.00 0.00 C ATOM 794 CE2 PHE A 50 3.149 -18.186 10.732 1.00 0.00 C ATOM 795 CZ PHE A 50 4.432 -17.683 10.489 1.00 0.00 C ATOM 0 H PHE A 50 1.744 -22.016 6.154 1.00 0.00 H new ATOM 0 HA PHE A 50 3.794 -19.905 5.854 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.744 -19.028 6.749 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.525 -20.400 7.817 1.00 0.00 H new ATOM 0 HD1 PHE A 50 4.784 -18.647 7.244 1.00 0.00 H new ATOM 0 HD2 PHE A 50 1.465 -19.244 9.906 1.00 0.00 H new ATOM 0 HE1 PHE A 50 6.011 -17.460 9.043 1.00 0.00 H new ATOM 0 HE2 PHE A 50 2.694 -18.057 11.703 1.00 0.00 H new ATOM 0 HZ PHE A 50 4.967 -17.167 11.272 1.00 0.00 H new ATOM 805 N THR A 51 5.473 -21.375 6.993 1.00 0.00 N ATOM 806 CA THR A 51 6.489 -22.077 7.769 1.00 0.00 C ATOM 807 C THR A 51 6.547 -21.535 9.193 1.00 0.00 C ATOM 808 O THR A 51 7.305 -20.612 9.487 1.00 0.00 O ATOM 809 CB THR A 51 7.860 -21.922 7.105 1.00 0.00 C ATOM 810 OG1 THR A 51 7.803 -22.445 5.786 1.00 0.00 O ATOM 811 CG2 THR A 51 8.912 -22.688 7.911 1.00 0.00 C ATOM 0 H THR A 51 5.817 -20.935 6.139 1.00 0.00 H new ATOM 0 HA THR A 51 6.222 -23.133 7.805 1.00 0.00 H new ATOM 0 HB THR A 51 8.130 -20.867 7.071 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.635 -22.233 5.314 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.887 -22.576 7.436 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.954 -22.290 8.925 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.645 -23.744 7.947 1.00 0.00 H new ATOM 819 N THR A 52 5.739 -22.118 10.072 1.00 0.00 N ATOM 820 CA THR A 52 5.705 -21.689 11.464 1.00 0.00 C ATOM 821 C THR A 52 6.095 -22.840 12.385 1.00 0.00 C ATOM 822 O THR A 52 5.597 -23.957 12.242 1.00 0.00 O ATOM 823 CB THR A 52 4.303 -21.199 11.825 1.00 0.00 C ATOM 824 OG1 THR A 52 3.635 -20.782 10.643 1.00 0.00 O ATOM 825 CG2 THR A 52 4.406 -20.025 12.800 1.00 0.00 C ATOM 0 H THR A 52 5.103 -22.883 9.847 1.00 0.00 H new ATOM 0 HA THR A 52 6.418 -20.875 11.593 1.00 0.00 H new ATOM 0 HB THR A 52 3.742 -22.007 12.295 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.978 -19.907 10.365 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.406 -19.676 13.057 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.921 -20.348 13.705 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.965 -19.213 12.334 1.00 0.00 H new